期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 44, 页码 9237-9243出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c07407
关键词
-
资金
- U.S. Department of Energy, Office of Science, Basic Energy Sciences [DESC0019394]
- National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC0205CH11231]
- National Science Foundation [ACI-1548562]
In this work we present an ab initio investigation into the effect of monohydration on the interaction of uracil with low energy electrons. Electron attachment and photodetachment experimental studies have previously shown dramatic changes in uracil upon solvation with even a single water molecule, due to an inversion of the character of the ground state of the anion. Here we explore the interplay between the nonvalence and valence states of the uracil anion, as a function of geometry and site of solvation. Our model provides unambiguous interpretation of previous photoelectron studies, reproducing the binding energies and photoelectron images for bare uracil and a single isomer of the U*(H2O)(1) cluster. The results of this study provide insight into how electrons may attach to hydrated nucleobases. These results lay the foundations for further investigations into the effect of microhydration on the electronic structure and electron capture dynamics of nucleobases.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据